benzyl 2-[4-(2-ethoxynaphthalene-1-carbonyl)-1,4-diazepan-1-yl]acetate

C27H30N2O4 — CID 3262319

IUPACbenzyl 2-[4-(2-ethoxynaphthalene-1-carbonyl)-1,4-diazepan-1-yl]acetate
SMILESCCOc1ccc2ccccc2c1C(=O)N1CCCN(CC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C27H30N2O4/c1-2-32-24-14-13-22-11-6-7-12-23(22)26(24)27(31)29-16-8-15-28(17-18-29)19-25(30)33-20-21-9-4-3-5-10-21/h3-7,9-14H,2,8,15-20H2,1H3
InChIKeyAOSKTVOWYCZEGU-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.13
Rot. Bonds7

About benzyl 2-[4-(2-ethoxynaphthalene-1-carbonyl)-1,4-diazepan-1-yl]acetate

benzyl 2-[4-(2-ethoxynaphthalene-1-carbonyl)-1,4-diazepan-1-yl]acetate (PubChem CID 3262319) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is benzyl 2-[4-(2-ethoxynaphthalene-1-carbonyl)-1,4-diazepan-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-(2-ethoxynaphthalene-1-carbonyl)-1,4-diazepan-1-yl]acetate
PubChem CID3262319
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Namebenzyl 2-[4-(2-ethoxynaphthalene-1-carbonyl)-1,4-diazepan-1-yl]acetate
SMILESCCOc1ccc2ccccc2c1C(=O)N1CCCN(CC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C27H30N2O4/c1-2-32-24-14-13-22-11-6-7-12-23(22)26(24)27(31)29-16-8-15-28(17-18-29)19-25(30)33-20-21-9-4-3-5-10-21/h3-7,9-14H,2,8,15-20H2,1H3
InChIKeyAOSKTVOWYCZEGU-UHFFFAOYSA-N
XLogP4.13
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate
CID 101385594
(2-ethoxynaphthalen-1-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 97038933
benzyl 2-(azetidin-1-yl)acetate
CID 140980014
benzyl 2-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]acetate
CID 3776537
(2-ethoxynaphthalen-1-yl)-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]methanone
CID 52907337
tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 25179082
benzyl 2-[4-(3-hydroxy-3-methylpentanoyl)-1,4-diazepan-1-yl]acetate
CID 5016508
(2-ethoxynaphthalen-1-yl)-(4-pyridazin-3-ylpiperazin-1-yl)methanone
CID 121060296
benzyl 2-[4-[(3,4,5-trimethoxyphenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]acetate
CID 3672076
(2-ethoxynaphthalen-1-yl)-(1,3-thiazolidin-3-yl)methanone
CID 122332035
benzyl 2-[4-(2-aminoacetyl)piperazin-1-yl]acetate
CID 67570184
benzyl 2-[4-(2,2-diphenylethylcarbamothioyl)-1,4-diazepan-1-yl]acetate
CID 3592707

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-(2-ethoxynaphthalene-1-carbonyl)-1,4-diazepan-1-yl]acetate?
The IUPAC name of benzyl 2-[4-(2-ethoxynaphthalene-1-carbonyl)-1,4-diazepan-1-yl]acetate (CID 3262319) is benzyl 2-[4-(2-ethoxynaphthalene-1-carbonyl)-1,4-diazepan-1-yl]acetate.
What is the SMILES notation for benzyl 2-[4-(2-ethoxynaphthalene-1-carbonyl)-1,4-diazepan-1-yl]acetate?
The canonical SMILES for benzyl 2-[4-(2-ethoxynaphthalene-1-carbonyl)-1,4-diazepan-1-yl]acetate is CCOc1ccc2ccccc2c1C(=O)N1CCCN(CC(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 2-[4-(2-ethoxynaphthalene-1-carbonyl)-1,4-diazepan-1-yl]acetate?
The InChIKey is AOSKTVOWYCZEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-2-32-24-14-13-22-11-6-7-12-23(22)26(24)27(31)29-16-8-15-28(17-18-29)19-25(30)33-20-21-9-4-3-5-10-21/h3-7,9-14H,2,8,15-20H2,1H3.
What are the key properties of benzyl 2-[4-(2-ethoxynaphthalene-1-carbonyl)-1,4-diazepan-1-yl]acetate?
benzyl 2-[4-(2-ethoxynaphthalene-1-carbonyl)-1,4-diazepan-1-yl]acetate has a molecular weight of 446.55 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-(2-ethoxynaphthalene-1-carbonyl)-1,4-diazepan-1-yl]acetate is sourced from PubChem (CID 3262319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).